PC-Compounds ::= { { id { id cid 67594125 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 21, 66, 21, 32, 34, 6, 7, 8, 11, 13, 14, 9, 41, 42, 10, 43, 44, 11, 45, 46, 10, 47, 48, 49, 50, 51, 52, 13, 15, 16, 21, 16, 19, 17, 18, 53, 20, 24, 25, 26, 27, 22, 54, 23, 55, 23, 56, 57, 28, 58, 29, 59, 30, 60, 31, 61, 32, 62, 32, 63, 33, 64, 33, 65, 67, 35, 68, 69, 36, 37, 38, 70, 39, 71, 40, 72, 40, 73, 74 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 12, top 17, bottom 18, below 53, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -27779, 10, -4 }, { -40275, 10, -4 }, { 5122, 10, -3 }, { -68854, 10, -4 }, { -31032, 10, -4 }, { -79073, 10, -4 }, { -73539, 10, -4 }, { -55633, 10, -4 }, { -92064, 10, -4 }, { -8842, 10, -3 }, { -44864, 10, -4 }, { -12732, 10, -4 }, { -25332, 10, -4 }, { -22311, 10, -4 }, { -3028, 10, -4 }, { -10681, 10, -4 }, { 11724, 10, -4 }, { -4726, 10, -4 }, { -23812, 10, -4 }, { -15, 10, -4 }, { -31785, 10, -4 }, { -13101, 10, -4 }, { -1375, 10, -4 }, { 15401, 10, -4 }, { 21318, 10, -4 }, { -9303, 10, -4 }, { -1677, 10, -4 }, { 28673, 10, -4 }, { 34589, 10, -4 }, { -10831, 10, -4 }, { -3204, 10, -4 }, { 38267, 10, -4 }, { -778, 10, -3 }, { 60508, 10, -4 }, { 74196, 10, -4 }, { 78525, 10, -4 }, { 82591, 10, -4 }, { 91251, 10, -4 }, { 95315, 10, -4 }, { 99645, 10, -4 }, { -78359, 10, -4 }, { -78475, 10, -4 }, { -6864, 10, -3 }, { -72103, 10, -4 }, { -53924, 10, -4 }, { -54697, 10, -4 }, { -95898, 10, -4 }, { -99799, 10, -4 }, { -9425, 10, -3 }, { -90444, 10, -4 }, { -45179, 10, -4 }, { -4572, 10, -3 }, { -4727, 10, -4 }, { -32889, 10, -4 }, { 9168, 10, -4 }, { -13954, 10, -4 }, { 6789, 10, -4 }, { 8066, 10, -4 }, { 19008, 10, -4 }, { -11658, 10, -4 }, { 1901, 10, -4 }, { 31484, 10, -4 }, { 41481, 10, -4 }, { -14369, 10, -4 }, { -827, 10, -4 }, { -32334, 10, -4 }, { -8963, 10, -4 }, { 57794, 10, -4 }, { 60879, 10, -4 }, { 7207, 10, -3 }, { 79328, 10, -4 }, { 9462, 10, -3 }, { 10185, 10, -3 }, { 109552, 10, -4 } }, y { { -21553, 10, -4 }, { -5156, 10, -4 }, { 5563, 10, -4 }, { 13496, 10, -4 }, { 11496, 10, -4 }, { 9417, 10, -4 }, { 8403, 10, -4 }, { 8501, 10, -4 }, { 12193, 10, -4 }, { 11561, 10, -4 }, { 16509, 10, -4 }, { -1068, 10, -4 }, { 191, 10, -4 }, { 17625, 10, -4 }, { -11851, 10, -4 }, { 9899, 10, -4 }, { -7097, 10, -4 }, { -24983, 10, -4 }, { 29298, 10, -4 }, { 14006, 10, -4 }, { -8495, 10, -4 }, { 33175, 10, -4 }, { 25663, 10, -4 }, { 3185, 10, -4 }, { -13121, 10, -4 }, { -24526, 10, -4 }, { -37249, 10, -4 }, { 7443, 10, -4 }, { -8863, 10, -4 }, { -36333, 10, -4 }, { -49058, 10, -4 }, { 1418, 10, -4 }, { -48598, 10, -4 }, { -103, 10, -3 }, { 4682, 10, -4 }, { 1562, 10, -3 }, { -948, 10, -4 }, { 20928, 10, -4 }, { 436, 10, -3 }, { 15297, 10, -4 }, { -1278, 10, -4 }, { 15109, 10, -4 }, { 13275, 10, -4 }, { -2442, 10, -4 }, { 983, 10, -3 }, { -2266, 10, -4 }, { 22167, 10, -4 }, { 4891, 10, -4 }, { 3955, 10, -4 }, { 21243, 10, -4 }, { 27084, 10, -4 }, { 16142, 10, -4 }, { -14849, 10, -4 }, { 35224, 10, -4 }, { 8338, 10, -4 }, { 42178, 10, -4 }, { 28842, 10, -4 }, { 7922, 10, -4 }, { -21017, 10, -4 }, { -1515, 10, -3 }, { -37751, 10, -4 }, { 15443, 10, -4 }, { -13949, 10, -4 }, { -35977, 10, -4 }, { -58608, 10, -4 }, { -27282, 10, -4 }, { -57791, 10, -4 }, { 457, 10, -4 }, { -11793, 10, -4 }, { 20112, 10, -4 }, { -9455, 10, -4 }, { 29448, 10, -4 }, { -19, 10, -4 }, { 19431, 10, -4 } }, z { { 15518, 10, -4 }, { 25089, 10, -4 }, { 6868, 10, -4 }, { 1445, 10, -4 }, { 1972, 10, -4 }, { -8193, 10, -4 }, { 1433, 10, -3 }, { -2028, 10, -4 }, { -771, 10, -4 }, { 14029, 10, -4 }, { 5282, 10, -4 }, { 1802, 10, -4 }, { 7184, 10, -4 }, { -674, 10, -3 }, { 4664, 10, -4 }, { -7031, 10, -4 }, { 5247, 10, -4 }, { -3414, 10, -4 }, { -1431, 10, -3 }, { -15271, 10, -4 }, { 16568, 10, -4 }, { -22409, 10, -4 }, { -22898, 10, -4 }, { 13928, 10, -4 }, { -2891, 10, -4 }, { -16581, 10, -4 }, { 2488, 10, -4 }, { 14468, 10, -4 }, { -235, 10, -3 }, { -23848, 10, -4 }, { -4779, 10, -4 }, { 6329, 10, -4 }, { -17947, 10, -4 }, { -1727, 10, -4 }, { 547, 10, -4 }, { -6948, 10, -4 }, { 10159, 10, -4 }, { -4833, 10, -4 }, { 12275, 10, -4 }, { 4778, 10, -4 }, { -10559, 10, -4 }, { -17522, 10, -4 }, { 22817, 10, -4 }, { 15224, 10, -4 }, { -12799, 10, -4 }, { -148, 10, -4 }, { -3223, 10, -4 }, { -3357, 10, -4 }, { 19321, 10, -4 }, { 18759, 10, -4 }, { 2477, 10, -4 }, { 16175, 10, -4 }, { 15129, 10, -4 }, { -1409, 10, -3 }, { -16215, 10, -4 }, { -2844, 10, -3 }, { -29329, 10, -4 }, { 20396, 10, -4 }, { -9953, 10, -4 }, { -21509, 10, -4 }, { 12737, 10, -4 }, { 21262, 10, -4 }, { -9001, 10, -4 }, { -34111, 10, -4 }, { -186, 10, -4 }, { 22049, 10, -4 }, { -23609, 10, -4 }, { -12262, 10, -4 }, { 425, 10, -4 }, { -1445, 10, -3 }, { 16082, 10, -4 }, { -10665, 10, -4 }, { 19764, 10, -4 }, { 6428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0407678D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1215657, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61049, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18343018882903257640", "10190206 1 18271791459142404951", "10369192 42 18340485569363522517", "10906281 52 18042707043569709357", "10930396 42 17240762886878759393", "11621639 148 18334583464213135781", "12522641 33 18202563956098872303", "140371 6 18189070724471764465", "14856354 85 17604160319508058730", "15297060 5 18131068247284559883", "15444296 121 18042689584338358011", "15444296 7 18040719186386284428", "16992610 120 18342465854994216372", "18365409 1 18130220575733848783", "18393751 57 18335138670192978830", "19315958 150 18343308059373592902", "20505436 4 18333724724352672906", "20642791 13 18043254531725709525", "21033648 29 18271798073111822763", "2260408 40 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4274, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 72, 92, 62, 25, 75, 38, 88, 19, 78, 64, 53, 52, 41, 87, 37, 47, 59, 39, 89, 56, 32, 95, 42, 67, 49, 33, 26, 90, 57, 13, 80, 60, 69, 35, 96, 27, 86, 24, 74, 71, 98, 29, 55, 2, 61, 81, 14, 94, 45, 76, 97, 73, 30, 66, 31, 68, 6, 43, 58, 46, 93, 4, 63, 85, 12, 65, 23, 77, 79, 51, 9, 82, 36, 15, 83, 50, 91, 34, 11, 22, 21, 84, 44, 17, 7, 18, 70, 54, 20, 5, 28, 8, 3, 10, 48, 16, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "56", "1 -0.65", "11 0.26", "12 -0.18", "13 -0.24", "14 -0.15", "15 0.47", "17 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acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 1 2 21 anion", "5 4 6 7 9 10 rings", "5 5 12 13 14 16 rings", "6 14 16 19 20 22 23 rings", "6 17 24 25 28 29 32 rings", "6 18 26 27 30 31 33 rings", "6 35 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }